ID: ALA5282851

Max Phase: Preclinical

Molecular Formula: C14H15N3O5

Molecular Weight: 305.29

Representations

Canonical SMILES:  COCCCNC(=O)c1cc([N+](=O)[O-])c2cccnc2c1O

Standard InChI:  InChI=1S/C14H15N3O5/c1-22-7-3-6-16-14(19)10-8-11(17(20)21)9-4-2-5-15-12(9)13(10)18/h2,4-5,8,18H,3,6-7H2,1H3,(H,16,19)

Standard InChI Key:  LWSYSGZCESKNBA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 305.29

Molecular Weight (Monoisotopic): 305.1012

AlogP: 1.61

#Rotatable Bonds: 6

Polar Surface Area: 114.59

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.86

CX Basic pKa: 0.69

CX LogP: 1.50

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -1.21

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature